1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid

C34H30F6N6O4 — CID 44536585

About 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid

1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid (PubChem CID 44536585) has the molecular formula C34H30F6N6O4 and a molecular weight of 700.64 g/mol. Its IUPAC name is 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid
• PubChem CID: 44536585
• Molecular Formula: C34H30F6N6O4
• Molecular Weight: 700.64 g/mol
• Exact Mass: 700.22
• IUPAC Name: 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(F)ccc1-c1nc(N(C)CCN(C)C(=O)N(C)c2ccccc2)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H29F3N6O2.C2HF3O2/c1-20-19-21(33)13-14-23(20)28-24-15-16-27(42)41(29-25(34)11-8-12-26(29)35)30(24)37-31(36-28)38(2)17-18-39(3)32(43)40(4)22-9-6-5-7-10-22;3-2(4,5)1(6)7/h5-16,19H,17-18H2,1-4H3;(H,6,7)
• InChIKey: RXOCUFZPRJFAEA-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.64
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid (CID 44536585) is 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid is Cc1cc(F)ccc1-c1nc(N(C)CCN(C)C(=O)N(C)c2ccccc2)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid?

The InChIKey is RXOCUFZPRJFAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O2.C2HF3O2/c1-20-19-21(33)13-14-23(20)28-24-15-16-27(42)41(29-25(34)11-8-12-26(29)35)30(24)37-31(36-28)38(2)17-18-39(3)32(43)40(4)22-9-6-5-7-10-22;3-2(4,5)1(6)7/h5-16,19H,17-18H2,1-4H3;(H,6,7).

What are the key properties of 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid?

1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid has a molecular weight of 700.64 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]-methylamino]ethyl]-1,3-dimethyl-3-phenylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).